3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile

C15H19ClN2 — CID 114003389

IUPAC3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
SMILESCC1CC(C)(C)CC1Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H19ClN2/c1-10-7-15(2,3)8-14(10)18-13-5-4-11(9-17)6-12(13)16/h4-6,10,14,18H,7-8H2,1-3H3
InChIKeyFNAYQNJMMSSRNT-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.45
Rot. Bonds2

About 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile

3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile (PubChem CID 114003389) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
PubChem CID114003389
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
SMILESCC1CC(C)(C)CC1Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H19ClN2/c1-10-7-15(2,3)8-14(10)18-13-5-4-11(9-17)6-12(13)16/h4-6,10,14,18H,7-8H2,1-3H3
InChIKeyFNAYQNJMMSSRNT-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661766
3-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 106661595
2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661600
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
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2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
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3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114629876
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 63093101
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
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3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile (CID 114003389) is 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile is CC1CC(C)(C)CC1Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
The InChIKey is FNAYQNJMMSSRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-10-7-15(2,3)8-14(10)18-13-5-4-11(9-17)6-12(13)16/h4-6,10,14,18H,7-8H2,1-3H3.
What are the key properties of 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile?
3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile is sourced from PubChem (CID 114003389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).